493-05-0|Isochroman

Introduction

CAS No. :	493-05-0	MDL No. :	MFCD00006913
Formula :	C9H10O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	HEBMCVBCEDMUOF-UHFFFAOYSA-N
M.W :	134.18	Pubchem ID :	96266
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	40.15
TPSA :	9.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.98
Log Po/w (XLOGP3) :	1.61
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	1.97

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	0.994 mg/ml ; 0.00741 mol/l
Class :	Soluble
Log S (Ali) :	-1.42
Solubility :	5.15 mg/ml ; 0.0384 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.93
Solubility :	0.156 mg/ml ; 0.00116 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.97

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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